5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine

C17H26N6S — CID 28730321

IUPAC5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1
InChIInChI=1S/C17H26N6S/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeyPPJFMGCSEACHQC-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.92
Rot. Bonds4

About 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine

5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine (PubChem CID 28730321) has the molecular formula C17H26N6S and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
PubChem CID28730321
Molecular FormulaC17H26N6S
Molecular Weight346.50 g/mol
Exact Mass346.19
IUPAC Name5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1
InChIInChI=1S/C17H26N6S/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13/h9-10,12,14H,5-8,11H2,1-4H3
InChIKeyPPJFMGCSEACHQC-UHFFFAOYSA-N
XLogP2.92
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-1-(1-{[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
CID 46989602
5-[[4-(4-Tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine;2,2,2-trifluoroacetic acid
CID 154885154
1-[2-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]triazol-4-yl]ethanesulfonic acid
CID 91149778
5-Ethyl-2-[4-(4-methyltriazol-2-yl)piperidin-1-yl]pyrimidine
CID 123912649
2-(2-Ethyl-4,6-dimethylpiperazin-1-yl)-5-[3-[1-(2-methylpropyl)triazol-4-yl]propyl]pyrimidine
CID 153390698
3-Propan-2-yl-8-[5-[2-(1-propyltriazol-4-yl)ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 155409295
3-Methyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 155411581
3-Butan-2-yl-8-[5-[(4-butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane;ethane
CID 155739279
8-[5-[(4-Butyltriazol-1-yl)methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;ethane
CID 155739286
3-Ethyl-8-[5-[2-[1-(2-methylpropyl)triazol-4-yl]ethyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 169214520
5-{[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]methyl}-N-isopropyl-2-pyrimidinamine
CID 28100662
2-methyl-5-[[(3R)-3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]methyl]pyrimidine
CID 29184754

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine (CID 28730321) is 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine is CSc1ncc(CN2CCC(n3cc(C(C)(C)C)nn3)CC2)cn1.
What is the InChIKey of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The InChIKey is PPJFMGCSEACHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6S/c1-17(2,3)15-12-23(21-20-15)14-5-7-22(8-6-14)11-13-9-18-16(24-4)19-10-13/h9-10,12,14H,5-8,11H2,1-4H3.
What are the key properties of 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine?
5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine has a molecular weight of 346.50 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-tert-butyltriazol-1-yl)piperidin-1-yl]methyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 28730321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).